CID 76960422

Ns00073623

Structural Information

Molecular Formula
C37H44N4O2
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C5=C6[C@]([C@@H](C(=N6)C=C1N2)C)(C(=C5)C(=O)OCC)CC)C)CC)C)CC)C
InChI
InChI=1S/C37H44N4O2/c1-10-23-19(6)29-17-33-25(12-3)21(8)34(40-33)26-15-27(36(42)43-14-5)37(13-4)22(9)30(41-35(26)37)18-32-24(11-2)20(7)28(39-32)16-31(23)38-29/h15-18,22,38-39H,10-14H2,1-9H3/t22-,37-/m1/s1
InChIKey
ISVXIZFUEUVXPG-XYTTWMLMSA-N
Compound name
ethyl (5R,26S)-5,11,16,21-tetraethyl-12,17,22,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,7,9,11,13,15,17,19,21-undecaene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

354
Patents

576.34644 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.35372 243.0
[M+Na]+ 599.33566 253.3
[M-H]- 575.33916 244.1
[M+NH4]+ 594.38026 257.1
[M+K]+ 615.30960 247.6
[M+H-H2O]+ 559.34370 243.2
[M+HCOO]- 621.34464 253.2
[M+CH3COO]- 635.36029 248.9
[M+Na-2H]- 597.32111 232.3
[M]+ 576.34589 256.8
[M]- 576.34699 256.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.